1-methyl-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-indole-6-carboxamide

• ChemBase编号: 494075
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1(ncnc1)c1ccc(C(NC(=O)c2cc3n(ccc3cc2)C)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)n1cncn1)NC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C20H19N5O/c1-14(15-5-7-18(8-6-15)25-13-21-12-22-25)23-20(26)17-4-3-16-9-10-24(2)19(16)11-17/h3-14H,1-2H3,(H,23,26)
• InChIKey: CWDKXQNQRZLGCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}indole-6-carboxamide
• 别名: 1-methyl-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.090467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9102492
• LogD (pH = 7.4): 2.910346
• Log P: 2.9103472
• 摩尔折射率: 102.5835 cm^3
• 极化性: 39.61555 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.04
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4